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196681

Sigma-Aldrich

4-(Trifluoromethyl)benzonitrile

99%

Synonym(s):

α,α,α-Trifluoro-p-tolunitrile

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About This Item

Linear Formula:
CF3C6H4CN
CAS Number:
455-18-5
Molecular Weight:
171.12
EC Number:
207-239-1
MDL number:
MFCD00001826
UNSPSC Code:
12352100
PubChem Substance ID:
24851784
NACRES:
NA.22

Quality Level

100

Assay

99%

form

solid

refractive index

n20/D 1.4583 (lit.)

bp

80-81 °C/20 mmHg (lit.)

mp

39-41 °C (lit.)

density

1.278 g/mL at 25 °C (lit.)

functional group

fluoro
nitrile

SMILES string

FC(F)(F)c1ccc(cc1)C#N

InChI

1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H

InChI key

DRNJIKRLQJRKMM-UHFFFAOYSA-N

Related Categories

General description

4-(Trifluoromethyl)benzonitrile is a key intermediate in the synthesis of fluvoxamine. It participates in nickel-catalyzed arylcyanation reaction of 4-octyne.

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Danger

Hazard Statements

H228,H302 + H312 + H332

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Flam. Sol. 1

Storage Class Code

4.1B - Flammable solid hazardous materials

WGK

WGK 3

Flash Point(F)

161.6 °F - closed cup

Flash Point(C)

72 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

JAN Code

196681-VAR:
196681-5G:4548173113050
196681-BULK:
196681-25G:4548173113043

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Certificates of Analysis (COA)

Lot/Batch Number
STBL0925
STBK9981
STBK4557
STBJ1669
STBH4148

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Yasuhiro Hirata et al.
Journal of the American Chemical Society, 131(31), 10964-10973 (2009-09-03)
Allyl cyanides are found to add across alkynes in the presence of a nickel/P(4-CF(3)-C(6)H(4))(3) catalyst to give polysubstituted 2,5-hexadienenitriles with defined stereo- and regiochemistry. Use of AlMe(2)Cl or AlMe(3) as a Lewis acid cocatalyst accelerates the reaction and expands the
Improving palladium-catalyzed cyanation of aryl halides: development of a state-of-the-art methodology using potassium hexacyanoferrate (II) as cyanating agent.
Schareina T, et al.
Journal of Organometallic Chemistry, 689(24), 4576-4583 (2004)

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